Home Cart 0 Sign in  

[ CAS No. 79-33-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 79-33-4
Chemical Structure| 79-33-4
Structure of 79-33-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 79-33-4 ]

Related Doc. of [ 79-33-4 ]

Alternatived Products of [ 79-33-4 ]

Product Details of [ 79-33-4 ]

CAS No. :79-33-4 MDL No. :MFCD00064266
Formula : C3H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 90.08 Pubchem ID :-
Synonyms :
(S)-2-Hydroxypropanoic acid

Calculated chemistry of [ 79-33-4 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 19.47
TPSA : 57.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.02
Log Po/w (XLOGP3) : -0.72
Log Po/w (WLOGP) : -0.55
Log Po/w (MLOGP) : -0.85
Log Po/w (SILICOS-IT) : -0.8
Consensus Log Po/w : -0.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 0.12
Solubility : 119.0 mg/ml ; 1.32 mol/l
Class : Highly soluble
Log S (Ali) : -0.01
Solubility : 87.6 mg/ml ; 0.972 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.98
Solubility : 866.0 mg/ml ; 9.62 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.29

Safety of [ 79-33-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338-P310 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 79-33-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 79-33-4 ]
  • Downstream synthetic route of [ 79-33-4 ]

[ 79-33-4 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 94740-41-7 ]
  • [ 79-33-4 ]
  • [ 74214-37-2 ]
  • [ 68-95-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 10, p. 1595 - 1600
  • 2
  • [ 547-64-8 ]
  • [ 79-33-4 ]
  • [ 17392-83-5 ]
YieldReaction ConditionsOperation in experiment
98% With marine microbial esterase In aq. phosphate buffer at 37℃; for 1 h; Resolution of racemate; Enzymatic reaction A standard 500‐μL hydrolytic reaction system containing140 μg purified esterase PHE14, 50 mmol/L substrate (racemicmethyl lactate) and 50 mmol/L phosphate buffer (pH 7.5) wasincubated at 37 °C for 1 h. After the completion of the enzymaticreaction, reaction samples were extracted with an equalvolume of ethyl acetate and the organic phase was further analyzedto evaluate the enzymatic resolution of (±)‐methyl lactate.
Reference: [1] Chinese Journal of Catalysis, 2016, vol. 37, # 8, p. 1396 - 1402
[2] Green Chemistry, 2013, vol. 15, # 10, p. 2817 - 2824
  • 3
  • [ 547-64-8 ]
  • [ 79-33-4 ]
  • [ 27871-49-4 ]
  • [ 17392-83-5 ]
YieldReaction ConditionsOperation in experiment
84 % ee With marine microbial esterase In aq. phosphate buffer at 37℃; for 1 h; Resolution of racemate; Enzymatic reaction A standard 500‐μL hydrolytic reaction system containing140 μg purified esterase PHE14, 50 mmol/L substrate (racemicmethyl lactate) and 50 mmol/L phosphate buffer (pH 7.5) wasincubated at 37 °C for 1 h. After the completion of the enzymaticreaction, reaction samples were extracted with an equalvolume of ethyl acetate and the organic phase was further analyzedto evaluate the enzymatic resolution of (±)‐methyl lactate.
Reference: [1] Chinese Journal of Catalysis, 2016, vol. 37, # 8, p. 1396 - 1402
  • 4
  • [ 67-56-1 ]
  • [ 79-33-4 ]
  • [ 73246-45-4 ]
Reference: [1] Journal of the Chemical Society, 1895, vol. 67, p. 918
  • 5
  • [ 13734-28-6 ]
  • [ 64-18-6 ]
  • [ 79-33-4 ]
  • [ 473-81-4 ]
  • [ 6404-26-8 ]
  • [ 64-19-7 ]
  • [ 2483-47-8 ]
Reference: [1] Journal of Agricultural and Food Chemistry, 2010, vol. 58, # 10, p. 6458 - 6464
  • 6
  • [ 79-33-4 ]
  • [ 137-40-6 ]
Reference: [1] Green Chemistry, 2013, vol. 15, # 4, p. 982 - 988
  • 7
  • [ 79-33-4 ]
  • [ 1032756-62-9 ]
  • [ 1032754-93-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 21, p. 7579 - 7587
Same Skeleton Products
Historical Records

Similar Product of
[ 79-33-4 ]

Chemical Structure| 87684-87-5

A1268116[ 87684-87-5 ]

(S)-2-Hydroxypropanoic-1,2,3-13C3 acid

Reason: Stable Isotope

Related Functional Groups of
[ 79-33-4 ]

Aliphatic Chain Hydrocarbons

Chemical Structure| 867-56-1

[ 867-56-1 ]

Sodium (S)-2-hydroxypropanoate

Similarity: 0.94

Chemical Structure| 473-81-4

[ 473-81-4 ]

2,3-Dihydroxypropanoic acid

Similarity: 0.89

Chemical Structure| 3347-90-8

[ 3347-90-8 ]

(S)-2-Hydroxybutanoic acid

Similarity: 0.81

Chemical Structure| 594-61-6

[ 594-61-6 ]

2-Hydroxyisobutyric acid

Similarity: 0.81

Chemical Structure| 1330-70-7

[ 1330-70-7 ]

Hydroxyoctadecanoic acid

Similarity: 0.77

Alcohols

Chemical Structure| 867-56-1

[ 867-56-1 ]

Sodium (S)-2-hydroxypropanoate

Similarity: 0.94

Chemical Structure| 473-81-4

[ 473-81-4 ]

2,3-Dihydroxypropanoic acid

Similarity: 0.89

Chemical Structure| 3347-90-8

[ 3347-90-8 ]

(S)-2-Hydroxybutanoic acid

Similarity: 0.81

Chemical Structure| 594-61-6

[ 594-61-6 ]

2-Hydroxyisobutyric acid

Similarity: 0.81

Chemical Structure| 1330-70-7

[ 1330-70-7 ]

Hydroxyoctadecanoic acid

Similarity: 0.77

Carboxylic Acids

Chemical Structure| 473-81-4

[ 473-81-4 ]

2,3-Dihydroxypropanoic acid

Similarity: 0.89

Chemical Structure| 3347-90-8

[ 3347-90-8 ]

(S)-2-Hydroxybutanoic acid

Similarity: 0.81

Chemical Structure| 594-61-6

[ 594-61-6 ]

2-Hydroxyisobutyric acid

Similarity: 0.81

Chemical Structure| 1330-70-7

[ 1330-70-7 ]

Hydroxyoctadecanoic acid

Similarity: 0.77

Chemical Structure| 23943-96-6

[ 23943-96-6 ]

(R)-2-Methoxypropanoic acid

Similarity: 0.77